9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine

C23H29N7S — CID 69338547

IUPAC9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
SMILESCCCCCn1c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)nc2ccccc21
InChIInChI=1S/C23H29N7S/c1-4-5-8-13-29-18-12-7-6-11-17(18)27-22(29)31-23-28-19-20(24)25-15-26-21(19)30(23)14-9-10-16(2)3/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyCROCAJDXXBCHIU-UHFFFAOYSA-N
MW435.60 g/mol
LogP5.46
Rot. Bonds9

About 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine

9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine (PubChem CID 69338547) has the molecular formula C23H29N7S and a molecular weight of 435.60 g/mol. Its IUPAC name is 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
PubChem CID69338547
Molecular FormulaC23H29N7S
Molecular Weight435.60 g/mol
Exact Mass435.22
IUPAC Name9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine
SMILESCCCCCn1c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)nc2ccccc21
InChIInChI=1S/C23H29N7S/c1-4-5-8-13-29-18-12-7-6-11-17(18)27-22(29)31-23-28-19-20(24)25-15-26-21(19)30(23)14-9-10-16(2)3/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyCROCAJDXXBCHIU-UHFFFAOYSA-N
XLogP5.46
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
8-(3-bromo-2,5-dimethoxyphenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine
CID 16735065
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
9-butyl-8-(1,3-oxazol-2-ylsulfanyl)purin-6-amine
CID 174590375
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787
9-butyl-8-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
CID 11850631
8-(4-methoxyphenyl)sulfanyl-9-(4-methylpent-4-enyl)purin-6-amine
CID 166912378
8-bromo-9-butylpurin-6-amine
CID 11608719
2-[6-amino-8-[(3-chloro-1H-indol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 58893118
2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine?
The IUPAC name of 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine (CID 69338547) is 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine is CCCCCn1c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)nc2ccccc21.
What is the InChIKey of 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine?
The InChIKey is CROCAJDXXBCHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7S/c1-4-5-8-13-29-18-12-7-6-11-17(18)27-22(29)31-23-28-19-20(24)25-15-26-21(19)30(23)14-9-10-16(2)3/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine?
9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine has a molecular weight of 435.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylpent-3-enyl)-8-(1-pentylbenzimidazol-2-yl)sulfanylpurin-6-amine is sourced from PubChem (CID 69338547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).